#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203769.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2203769_Fobs loop_ _publ_author_name 'Armstrong, Jennifer A.' 'Barnes, John C.' _publ_section_title ; Poly[[diaquacerium(III)]-\m~5~-propane-1,2,3-tricarboxylato] ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m791 _journal_page_last m793 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 99.552 _cell_angle_beta 110.209 _cell_angle_gamma 104.461 _cell_length_a 6.9084 _cell_length_b 8.7738 _cell_length_c 8.8162 _exptl_crystal_F_000 334.00 _reflns_d_resolution_high 0.7707 _[local]_cod_data_source_file hg6042Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cerium Propane-1,2,3-Tricarboxylate dihydrate in P1bar' _shelx_refln_list_code 4 _shelx_f_calc_maximum 128.75 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 9592.00 7756.29 280.55 o 2 0 0 5801.92 5267.67 136.00 o 3 0 0 4787.49 4710.59 192.12 o 4 0 0 665.75 677.10 24.50 o 5 0 0 2273.69 2356.06 77.77 o 6 0 0 1301.03 1297.84 27.12 o 7 0 0 204.97 206.44 16.62 o -8 1 0 116.82 85.40 12.45 o -7 1 0 212.56 206.93 14.65 o -6 1 0 13.81 17.64 1.48 o -5 1 0 8.16 11.13 1.49 o -4 1 0 42.24 46.51 1.67 o -3 1 0 46.20 44.87 1.90 o -2 1 0 28.41 37.43 2.16 o -1 1 0 4652.91 3788.37 150.55 o 1 1 0 11287.64 11337.95 334.55 o 2 1 0 11008.84 10602.59 511.52 o 3 1 0 8369.82 8542.37 196.98 o 4 1 0 2552.68 2749.54 77.45 o 5 1 0 4823.76 5124.32 158.86 o 6 1 0 1600.45 1651.49 51.79 o 7 1 0 1255.24 1234.25 49.06 o -8 2 0 1729.57 1599.80 140.87 o -7 2 0 1170.15 1199.16 83.22 o -6 2 0 498.92 518.53 22.30 o -5 2 0 897.13 824.98 24.44 o -4 2 0 1155.82 1197.09 61.79 o -3 2 0 5831.43 5249.34 115.80 o -2 2 0 3551.45 3730.87 195.87 o -1 2 0 89.19 83.41 3.10 o 0 2 0 872.11 894.16 22.43 o 1 2 0 1183.80 1291.76 36.11 o 2 2 0 2322.63 2449.11 122.15 o 3 2 0 487.19 533.01 28.71 o 4 2 0 2921.08 3067.56 74.79 o 5 2 0 335.73 365.85 9.64 o 6 2 0 648.42 677.35 23.93 o 7 2 0 1834.14 1713.74 118.23 o -8 3 0 1655.01 1709.06 139.29 o -7 3 0 1675.43 1687.37 104.89 o -6 3 0 2423.90 2329.18 97.06 o -5 3 0 2943.98 2768.59 95.28 o -4 3 0 2679.10 2477.81 79.89 o -3 3 0 6021.91 6235.15 436.26 o -2 3 0 7631.23 7510.98 250.87 o -1 3 0 1720.05 1834.56 50.44 o 0 3 0 8480.25 8813.21 224.08 o 1 3 0 3179.65 3421.92 86.64 o 2 3 0 757.90 776.83 21.12 o 3 3 0 119.86 117.00 3.78 o 4 3 0 76.47 76.57 3.08 o 5 3 0 0.56 5.83 2.45 o 6 3 0 15.39 17.00 3.52 o -8 4 0 513.77 416.79 35.62 o -7 4 0 514.81 507.85 32.90 o -6 4 0 1032.11 971.57 53.58 o -5 4 0 1882.28 1809.66 48.61 o -4 4 0 2275.15 2162.39 138.80 o -3 4 0 4486.12 4497.39 281.55 o -2 4 0 5878.87 5746.37 253.50 o -1 4 0 12841.74 13310.73 335.22 o 0 4 0 10267.72 10591.03 268.21 o 1 4 0 5995.86 6257.26 147.87 o 2 4 0 2234.57 2392.90 57.50 o 3 4 0 1842.41 1870.56 47.15 o 4 4 0 1447.88 1469.59 43.94 o 5 4 0 1199.69 1213.54 59.56 o 6 4 0 510.50 517.50 30.22 o -7 5 0 173.28 204.34 16.31 o -6 5 0 67.09 67.67 7.12 o -5 5 0 181.01 168.33 8.68 o -4 5 0 470.87 489.67 33.78 o -3 5 0 459.91 485.73 22.57 o -2 5 0 517.04 511.16 22.66 o -1 5 0 2506.23 2504.85 60.30 o 0 5 0 6396.73 6669.71 153.17 o 1 5 0 5852.43 6046.39 142.02 o 2 5 0 5482.15 5735.79 145.62 o 3 5 0 1782.88 1823.73 43.56 o 4 5 0 2725.04 2701.38 121.57 o 5 5 0 2034.15 2097.45 92.16 o -6 6 0 626.83 570.98 19.87 o -5 6 0 3291.57 3275.31 221.72 o -4 6 0 898.99 899.91 56.09 o -3 6 0 1519.42 1490.26 71.18 o -2 6 0 1414.08 1514.32 37.37 o -1 6 0 91.99 96.40 3.70 o 0 6 0 156.82 171.15 5.60 o 1 6 0 385.25 397.80 10.47 o 2 6 0 672.84 713.93 21.18 o 3 6 0 905.26 888.92 28.37 o 4 6 0 852.95 870.72 31.64 o 5 6 0 1118.81 1146.93 60.07 o -6 7 0 1926.33 1908.37 165.15 o -5 7 0 1738.18 1789.68 105.77 o -4 7 0 2504.67 2527.53 115.90 o -3 7 0 4861.28 4953.72 199.46 o -2 7 0 4216.54 4329.69 104.50 o -1 7 0 1745.94 1844.35 47.86 o 0 7 0 3402.59 3538.72 91.76 o 1 7 0 1199.95 1267.50 43.33 o 2 7 0 311.27 320.98 13.33 o 3 7 0 87.46 94.23 5.70 o 4 7 0 68.83 68.04 7.53 o -6 8 0 559.96 549.63 73.63 o -5 8 0 322.25 342.94 15.83 o -4 8 0 2493.16 2556.74 89.66 o -3 8 0 3482.66 3341.49 145.10 o -2 8 0 2134.57 2299.59 62.99 o -1 8 0 4403.58 4584.86 139.06 o 0 8 0 2051.38 2126.18 81.16 o 1 8 0 2155.99 2236.15 85.73 o 2 8 0 3143.34 3158.82 142.47 o 3 8 0 1401.89 1323.64 60.66 o -6 9 0 6.94 8.53 2.98 o -5 9 0 6.11 11.71 2.49 o -4 9 0 253.98 237.74 19.22 o -3 9 0 170.00 176.84 8.51 o -2 9 0 532.95 524.68 24.44 o -1 9 0 1601.34 1617.43 67.13 o 0 9 0 1474.91 1509.17 66.90 o 1 9 0 2086.75 2170.94 110.56 o 2 9 0 1562.56 1604.80 101.91 o -5 10 0 478.48 494.57 31.49 o -4 10 0 492.17 477.59 34.84 o -3 10 0 119.40 114.18 12.61 o -2 10 0 31.34 26.63 7.45 o -1 10 0 1.24 -1.16 3.16 o 0 10 0 142.29 119.11 9.83 o 1 10 0 202.66 161.22 17.47 o -4 11 0 1671.16 1781.19 132.12 o -3 11 0 2256.13 2338.01 127.76 o -2 11 0 1036.59 924.20 64.74 o 1 -11 1 1349.80 1394.69 91.53 o 2 -11 1 1136.81 1196.47 75.64 o 3 -11 1 995.76 958.47 53.71 o 4 -11 1 401.79 397.66 40.64 o -1 -10 1 1618.96 1598.24 86.41 o 0 -10 1 1977.68 1966.38 112.07 o 1 -10 1 1788.29 1820.90 97.39 o 2 -10 1 2278.73 2430.85 94.14 o 3 -10 1 1220.04 1290.53 63.39 o 4 -10 1 1225.87 1271.30 71.64 o 5 -10 1 1162.04 1092.51 103.89 o -2 -9 1 58.93 50.19 9.40 o -1 -9 1 82.19 71.77 6.43 o 0 -9 1 405.49 365.52 17.44 o 1 -9 1 1338.73 1338.86 57.86 o 2 -9 1 809.95 828.81 35.93 o 3 -9 1 1058.70 1073.22 83.83 o 4 -9 1 1608.75 1637.24 75.21 o 5 -9 1 1619.37 1650.82 91.89 o 6 -9 1 1177.13 1228.91 150.60 o -3 -8 1 1305.96 1359.65 76.05 o -2 -8 1 1691.17 1735.49 84.80 o -1 -8 1 1260.56 1271.50 53.39 o 0 -8 1 214.49 235.39 11.16 o 1 -8 1 12.35 15.01 3.12 o 2 -8 1 3.31 5.71 2.17 o 3 -8 1 3.77 8.99 1.86 o 4 -8 1 15.20 29.07 3.45 o 5 -8 1 202.26 204.42 12.38 o 6 -8 1 631.14 636.51 96.13 o -4 -7 1 2205.89 2107.16 121.54 o -3 -7 1 2998.64 3081.89 125.58 o -2 -7 1 3728.86 3915.96 131.40 o -1 -7 1 1867.51 1884.77 54.79 o 0 -7 1 4660.02 4936.59 133.11 o 1 -7 1 3088.97 3267.48 83.89 o 2 -7 1 2601.09 2720.93 71.90 o 3 -7 1 2531.67 2617.79 140.16 o 4 -7 1 873.03 923.90 62.98 o 5 -7 1 283.10 282.27 20.39 o 6 -7 1 270.86 257.66 15.92 o -5 -6 1 16.05 18.87 4.62 o -4 -6 1 821.00 816.81 35.00 o -3 -6 1 1954.33 1943.87 96.21 o -2 -6 1 2517.89 2613.89 70.76 o -1 -6 1 5756.39 5995.03 146.67 o 0 -6 1 1197.50 1270.77 30.69 o 1 -6 1 3544.29 3676.30 87.06 o 2 -6 1 4917.57 5349.60 137.35 o 3 -6 1 3976.34 4047.78 202.45 o 4 -6 1 2992.81 3100.76 214.93 o 5 -6 1 3515.77 3489.13 266.64 o 6 -6 1 2105.19 2043.66 123.62 o -6 -5 1 478.63 423.82 22.93 o -5 -5 1 376.92 399.55 16.85 o -4 -5 1 41.50 37.18 2.76 o -3 -5 1 3.36 9.85 4.59 o -2 -5 1 202.66 220.98 9.65 o -1 -5 1 706.04 735.55 19.25 o 0 -5 1 40.12 37.48 2.11 o 1 -5 1 1005.24 1060.27 27.74 o 2 -5 1 3711.72 4104.26 99.50 o 3 -5 1 478.23 511.88 27.32 o 4 -5 1 4200.88 4273.10 241.50 o 5 -5 1 1784.27 1792.75 82.75 o 6 -5 1 1647.77 1583.51 93.87 o 7 -5 1 2453.24 2552.66 173.62 o -6 -4 1 2753.71 2827.01 132.74 o -5 -4 1 2660.18 2688.97 77.95 o -4 -4 1 2560.88 2670.26 82.66 o -3 -4 1 2342.24 2461.91 58.38 o -2 -4 1 837.37 862.59 21.21 o -1 -4 1 869.11 875.09 29.14 o 0 -4 1 47.77 70.33 3.14 o 1 -4 1 69.62 96.59 3.87 o 2 -4 1 856.92 952.29 65.07 o 3 -4 1 77.89 84.79 5.69 o 4 -4 1 15.94 15.06 0.89 o 5 -4 1 710.42 724.07 37.28 o 6 -4 1 1151.01 1140.74 81.12 o 7 -4 1 817.65 790.32 51.82 o -7 -3 1 998.07 980.43 58.50 o -6 -3 1 2347.11 2341.28 80.43 o -5 -3 1 2878.40 2933.77 77.94 o -4 -3 1 5975.60 6390.33 156.63 o -3 -3 1 4995.06 5181.57 165.60 o -2 -3 1 4436.47 4564.60 151.50 o -1 -3 1 16577.74 17554.51 771.66 o 0 -3 1 2331.42 2391.91 76.53 o 1 -3 1 1688.73 1802.86 70.46 o 2 -3 1 3877.78 4071.23 237.70 o 3 -3 1 734.96 749.28 41.69 o 4 -3 1 2315.24 2216.65 97.84 o 5 -3 1 655.96 614.35 32.74 o 6 -3 1 22.38 18.24 2.72 o 7 -3 1 143.78 136.24 13.20 o 8 -3 1 45.16 49.65 12.19 o -7 -2 1 29.21 27.66 7.71 o -6 -2 1 2.70 9.09 1.67 o -5 -2 1 493.18 520.96 14.36 o -4 -2 1 2408.01 2323.59 111.61 o -3 -2 1 5186.81 5180.94 210.08 o -2 -2 1 14322.45 15147.79 640.57 o -1 -2 1 8926.88 8876.50 273.14 o 0 -2 1 3369.97 3563.21 115.41 o 1 -2 1 6361.59 7069.58 224.62 o 2 -2 1 11011.95 9773.72 741.51 o 3 -2 1 5815.26 5317.49 221.17 o 4 -2 1 6687.35 6403.36 229.01 o 5 -2 1 2911.49 3081.20 131.42 o 6 -2 1 1407.43 1465.68 57.15 o 7 -2 1 922.84 949.70 66.47 o -7 -1 1 678.79 683.14 26.95 o -6 -1 1 223.41 240.78 8.32 o -5 -1 1 1355.73 1459.33 43.68 o -4 -1 1 1019.63 1093.19 31.27 o -3 -1 1 20.04 31.67 1.83 o -2 -1 1 1920.42 2132.21 62.79 o -1 -1 1 562.39 631.19 19.18 o 0 -1 1 2140.42 2462.81 75.12 o 1 -1 1 3627.34 3298.89 350.56 o 2 -1 1 1352.57 1149.84 26.74 o 3 -1 1 8269.29 7429.94 162.90 o 4 -1 1 2456.79 2392.32 49.83 o 5 -1 1 2311.61 2445.35 54.47 o 6 -1 1 3785.51 3998.60 141.78 o 7 -1 1 2206.17 2139.34 130.67 o -8 0 1 1047.65 873.60 82.50 o -7 0 1 1139.28 1125.54 37.28 o -6 0 1 4089.18 4136.61 87.59 o -5 0 1 3121.94 3158.91 191.44 o -4 0 1 5630.78 5578.26 235.04 o -3 0 1 3207.99 3313.33 144.77 o -2 0 1 593.26 590.22 31.05 o -1 0 1 591.20 602.44 21.13 o 0 0 1 1372.13 76.76 340.81 o 1 0 1 2128.40 1919.06 35.72 o 2 0 1 1068.42 1009.70 18.50 o 3 0 1 1.65 8.35 1.34 o 4 0 1 251.87 249.16 13.37 o 5 0 1 506.22 492.54 10.14 o 6 0 1 1752.77 1831.52 67.18 o 7 0 1 458.03 417.85 33.39 o -8 1 1 396.23 405.32 32.10 o -7 1 1 1202.91 1150.32 73.41 o -6 1 1 3009.17 2964.40 81.88 o -5 1 1 2743.55 2498.21 58.87 o -4 1 1 5568.56 5015.50 118.00 o -3 1 1 9383.11 8038.18 233.38 o -2 1 1 3877.73 3403.59 78.18 o 0 1 1 2300.16 2190.60 52.38 o 1 1 1 185.96 173.97 3.86 o 2 1 1 3441.47 3147.25 72.85 o 3 1 1 3559.71 3525.05 135.34 o 4 1 1 2485.86 2486.71 87.96 o 5 1 1 412.43 419.71 11.86 o 6 1 1 45.37 41.75 2.52 o 7 1 1 41.87 26.48 7.20 o -8 2 1 0.05 4.69 5.85 o -7 2 1 22.88 25.45 4.74 o -6 2 1 268.09 229.74 14.90 o -5 2 1 2222.70 2150.16 59.04 o -4 2 1 4043.77 3685.89 96.24 o -3 2 1 2823.99 2602.31 103.98 o -2 2 1 10835.73 9014.99 228.43 o -1 2 1 5940.58 5561.98 182.27 o 0 2 1 3984.96 3826.24 83.45 o 1 2 1 5219.74 5091.03 112.81 o 2 2 1 4018.51 4059.72 86.48 o 3 2 1 3767.78 3862.15 89.46 o 4 2 1 5052.41 5270.63 163.05 o 5 2 1 1893.67 1943.00 52.91 o 6 2 1 869.59 869.72 30.90 o -8 3 1 675.50 635.42 49.13 o -7 3 1 138.51 117.29 10.20 o -6 3 1 1465.86 1370.37 54.93 o -5 3 1 151.90 152.04 7.65 o -4 3 1 453.73 434.01 15.81 o -3 3 1 5.01 7.16 0.52 o -2 3 1 8047.42 8140.86 270.32 o -1 3 1 1738.37 1805.81 42.24 o 0 3 1 2183.83 2199.95 50.42 o 1 3 1 3770.39 3905.11 91.69 o 2 3 1 456.73 454.58 15.02 o 3 3 1 3504.32 3573.89 133.95 o 4 3 1 2385.75 2469.06 63.65 o 5 3 1 1433.30 1498.51 52.66 o 6 3 1 2693.54 2574.78 94.56 o -8 4 1 1276.50 1242.94 108.93 o -7 4 1 2427.46 2458.12 136.52 o -6 4 1 2476.84 2307.44 98.38 o -5 4 1 3546.93 3501.48 172.25 o -4 4 1 4484.23 4269.95 199.95 o -3 4 1 3437.49 3394.51 114.66 o -2 4 1 204.52 189.53 6.48 o -1 4 1 1593.43 1669.73 35.82 o 0 4 1 463.49 462.18 10.47 o 1 4 1 87.34 106.54 3.63 o 2 4 1 25.38 32.43 2.33 o 3 4 1 779.18 782.68 18.99 o 4 4 1 132.49 136.27 8.00 o 5 4 1 290.23 298.03 11.48 o 6 4 1 693.31 692.09 54.35 o -8 5 1 791.26 765.68 68.80 o -7 5 1 1377.67 1405.81 80.74 o -6 5 1 1153.75 1134.49 45.84 o -5 5 1 4080.86 3943.40 161.98 o -4 5 1 7099.52 7322.46 307.71 o -3 5 1 3139.44 3149.69 90.40 o -2 5 1 11146.41 11244.26 305.79 o -1 5 1 3562.10 3807.17 81.58 o 0 5 1 2620.97 2683.74 66.02 o 1 5 1 3617.78 3736.26 91.52 o 2 5 1 1259.47 1301.17 32.65 o 3 5 1 1261.09 1223.13 33.98 o 4 5 1 823.46 817.48 28.26 o 5 5 1 67.31 74.44 9.02 o -7 6 1 56.91 47.73 7.14 o -6 6 1 484.58 460.68 20.10 o -5 6 1 1495.65 1457.74 76.24 o -4 6 1 653.82 702.99 29.26 o -3 6 1 1076.22 1100.28 21.92 o -2 6 1 3136.42 3209.00 90.97 o -1 6 1 4181.18 4290.21 96.44 o 0 6 1 4279.00 4493.07 110.44 o 1 6 1 5084.96 5234.27 133.44 o 2 6 1 1222.19 1279.04 42.51 o 3 6 1 3096.73 3173.10 110.08 o 4 6 1 2380.43 2369.01 114.49 o -6 7 1 329.37 320.47 17.83 o -5 7 1 97.50 117.91 14.21 o -4 7 1 5.12 7.30 1.70 o -3 7 1 56.40 60.70 4.35 o -2 7 1 137.32 134.84 4.39 o -1 7 1 562.60 599.91 16.66 o 0 7 1 1164.47 1184.10 38.08 o 1 7 1 327.91 345.13 15.71 o 2 7 1 1436.28 1439.58 62.86 o 3 7 1 1447.42 1436.22 68.93 o 4 7 1 1334.94 1290.17 69.70 o -6 8 1 1192.05 1123.65 75.22 o -5 8 1 1077.67 1099.67 35.41 o -4 8 1 1522.06 1572.04 45.72 o -3 8 1 868.26 859.21 35.32 o -2 8 1 507.36 510.88 23.11 o -1 8 1 382.30 378.43 16.33 o 0 8 1 161.32 151.95 18.53 o 1 8 1 4.37 10.33 3.36 o 2 8 1 99.89 81.30 7.45 o 3 8 1 172.02 155.12 10.51 o -6 9 1 1147.77 1122.07 98.61 o -5 9 1 2618.11 2619.58 130.05 o -4 9 1 3135.94 2976.85 149.50 o -3 9 1 1746.78 1866.77 91.26 o -2 9 1 1750.04 1672.58 77.41 o -1 9 1 1696.86 1799.56 63.30 o 0 9 1 1359.53 1365.30 69.53 o 1 9 1 1696.60 1715.02 100.69 o -6 10 1 276.87 223.91 28.76 o -5 10 1 655.50 602.79 57.78 o -4 10 1 789.61 805.45 45.52 o -3 10 1 1024.96 868.33 146.40 o -2 10 1 2151.14 2001.95 127.06 o -1 10 1 1615.43 1644.50 93.73 o 0 10 1 2417.65 2364.57 145.11 o -3 11 1 21.99 25.42 5.43 o 1 -11 2 221.79 218.10 18.13 o 2 -11 2 79.55 89.82 8.51 o 3 -11 2 443.94 425.69 26.37 o 4 -11 2 449.36 419.47 35.81 o -1 -10 2 1075.43 1060.67 63.92 o 0 -10 2 1473.08 1496.17 73.36 o 1 -10 2 867.84 840.14 44.52 o 2 -10 2 659.59 601.40 32.70 o 3 -10 2 91.04 91.27 7.51 o 4 -10 2 12.38 16.22 7.44 o 5 -10 2 12.04 14.75 5.29 o -3 -9 2 1598.30 1542.13 86.16 o -2 -9 2 2911.21 2981.49 148.68 o -1 -9 2 2609.01 2686.73 131.67 o 0 -9 2 2826.09 2928.75 122.02 o 1 -9 2 3680.30 3951.30 161.44 o 2 -9 2 2592.48 2739.17 98.44 o 3 -9 2 1801.06 1768.59 144.10 o 4 -9 2 1625.24 1481.21 187.70 o 5 -9 2 1070.70 1150.85 67.72 o -4 -8 2 46.90 46.55 4.72 o -3 -8 2 266.36 259.09 13.83 o -2 -8 2 422.76 388.83 18.49 o -1 -8 2 677.22 714.25 28.74 o 0 -8 2 2067.58 2175.58 77.27 o 1 -8 2 3419.75 3515.03 112.70 o 2 -8 2 1994.05 2141.60 61.92 o 3 -8 2 4067.99 4087.42 269.01 o 4 -8 2 3330.64 3336.42 196.72 o 5 -8 2 1771.17 1830.99 82.60 o 6 -8 2 1976.61 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